ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C18H21F3N4O3S — CID 19523682

IUPACethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1
InChIInChI=1S/C18H21F3N4O3S/c1-2-28-15(27)8-11-10-29-17(22-11)23-14(26)9-25-13-7-5-3-4-6-12(13)16(24-25)18(19,20)21/h10H,2-9H2,1H3,(H,22,23,26)
InChIKeyMAMNXGAYMKOBLT-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.37
Rot. Bonds6

About ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19523682) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19523682
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Nameethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1
InChIInChI=1S/C18H21F3N4O3S/c1-2-28-15(27)8-11-10-29-17(22-11)23-14(26)9-25-13-7-5-3-4-6-12(13)16(24-25)18(19,20)21/h10H,2-9H2,1H3,(H,22,23,26)
InChIKeyMAMNXGAYMKOBLT-UHFFFAOYSA-N
XLogP3.37
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(Carbamoylmethyl)-1,3-thiazol-2-YL]-2-[3-(trifluoromethyl)-4H,5H,6H,7H,8H-cyclohepta[C]pyrazol-1-YL]acetamide
CID 46977920
Ethyl 2-[2-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19516569
Ethyl 2-[2-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19517483
Ethyl 2-[2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19518083
Ethyl 2-[2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19519146
Ethyl 2-[2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19519436
Ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19519739
Ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19520029
Ethyl 2-[2-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19520334
Ethyl 2-[2-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19520911
Ethyl 2-[2-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19521878
Ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19523091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19523682) is ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1.
What is the InChIKey of ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is MAMNXGAYMKOBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-2-28-15(27)8-11-10-29-17(22-11)23-14(26)9-25-13-7-5-3-4-6-12(13)16(24-25)18(19,20)21/h10H,2-9H2,1H3,(H,22,23,26).
What are the key properties of ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 430.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19523682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).